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NANOSIN-ZINC00241049

 MMsINC code: MMs02191163
Type: Neutral
Formula: C11H11NO6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C11H11NO6S/c13-10(14)6-3-8-1-4-9(5-2-8)19(17,18)12-7-11(15)16/h1-6,12H,7H2,(H,13,14)(H,15,16)/b6-3+

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Potential Energy
Epot(MMFF94)=16.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.276 g/mol  logS: -1.69392  SlogP: 0.1473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714583  Sterimol/B1: 2.22911  Sterimol/B2: 2.94727  Sterimol/B3: 4.84316
  Sterimol/B4: 6.25501  Sterimol/L: 15.3055 
 
 Surface and Volume Properties
  Accessible surface: 480.682  Positive charged surface: 231.044  Negative charged surface: 249.638  Volume: 232.125
  Hydrophobic surface: 191.547  Hydrophilic surface: 289.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02191164
NANOSIN-ZINC00241049